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Configuration transitions of individual molecules and atoms on surfaces are traditionally described with energy barriers and attempt rates using an Arrhenius law. This approach yields consistent energy barrier values, but also attempt rates…
The Self-Assembly of Nano-Objects (SANO) code we implemented demonstrates the ability to predict the molecular self-assembly of different structural motifs by tuning the molecular building blocks as well as the metallic substrate. It…
The adsorption of atomic oxygen and its inclusion into subsurface sites on Ag(210) and Ag(410) surfaces have been investigated using density functional theory. We find that--in the absence of adatoms on the first metal layer--subsurface…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
Low-temperature scanning tunneling spectroscopy of magnetic and non-magnetic metal atoms on Ag(111) and on Cu(111) surfaces reveals the existence of a common electronic resonance at an energy below the binding energies of the surface…
Nanoparticles (NPs) make for intriguing heterogeneous catalysts due to their large active surface area and excellent and often size-dependent catalytic properties that emerge from a multitude of chemically different surface reaction sites.…
Catalysis lies at the heart of chemical reactivity, yet its foundational principles remain fragmented across the distinct domains of homogeneous, heterogeneous, and enzymatic systems Here, we propose a unifying theoretical model that…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
Autocatalysis is thought to have played an important role in the earliest stages of the origin of life. An autocatalytic cycle (AC) is a set of reactions that results in stoichiometric increase in its constituent chemicals. When the…
Exotic and robust metallic surface states of topological insulators (TIs) have been expected to provide a promising platform for novel surface chemistry and catalysis. However, it is still an unprecedented field how TIs affect the activity…
Studying single-atom magnetic anisotropy on surfaces enables the exploration of the smallest magnetic storage bit that can be built. In this work, magnetic anisotropy of a single rare-earth atom on a surface is studied computationally for…
Methanol occupies a central role in chemical synthesis and is considered an ideal candidate for cleaner fuel storage and transportation. It can be catalyzed from water and volatile organic compounds such as carbon dioxide, thereby offering…
Self-oscillations in some oxidation reactions on metal catalysts are associated with periodic oxidation/reduction of the catalyst surface. If the reaction proceeds in a flow reactor at atmospheric pressure, then the reaction dynamics is…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly…
The point contact of a tunnel tip approaching towards Ag(111) and Cu(111) surfaces is investigated with a low temperature scanning tunneling microscope. A sharp jump-to-contact, random in nature, is observed in the conductance. After point…
We studied dynamics of Au (001) surface in situ in 0.1 M HClO4 electrolyte solution using both coherent x-ray scattering and scanning tunneling microscopy (STM). The surface of Au (001) is known to reconstruct at cathodic potentials; the…
High-entropy alloys are widely modeled as homogeneously mixed surfaces, yet the validity of this assumption for catalytic prediction remains unclear. Here, we reproduce high-throughput experimental measurements using thermodynamic…
The Sudden Approximation (SA) for scattering of atoms from surfaces is generalized to allow for double collision events and scattering from time-dependent quantum liquid surfaces. The resulting new schemes retain the simplicity of the…
The vibrational landscape of adsorbed molecules is central to understanding surface interactions at the atomic scale, influencing phenomena from catalysis to molecular electronics. Recent advances in atomic-scale tip-enhanced Raman…